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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4CrO5 by Materials Project

Li4CrO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one CrO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two equivalent CrO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent CrO5 trigonal bipyramids, corners with five LiO5 trigonal bipyramids, an edgeedge with one CrO5 trigonal bipyramid, and edges with five LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. Cr6+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with eight LiO5 trigonal bipyramids and edges with six LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.74–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr6+ atom to form a mixture of edge and corner-sharing OLi4Cr trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr6+ atom to form a mixture of edge and corner-sharing OLi4Cr trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Cr6+ atom to form a mixture of edge and corner-sharing OLi4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li4CrO5 by Materials Project

Li4CrO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.52 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Cr6+ and eight O2- atoms. Both Li–Cr bond lengths are 2.14 Å. There are a spread of Li–O bond distances ranging from 2.13–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. Cr6+ is bonded in a 1-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CrO5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗